ChemSpider 2D Image | MFCD01542680 | C21H21ClN2O2

MFCD01542680

  • Molecular FormulaC21H21ClN2O2
  • Average mass368.857 Da
  • Monoisotopic mass368.129150 Da
  • ChemSpider ID2375425

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

303061-30-5 [RN]
9'-Chloro-2'-(4-methoxyphenyl)-1',10b'-dihydrospiro[cyclopentane-1,5'-pyrazolo[1,5-c][1,3]benzoxazine] [ACD/IUPAC Name]
MFCD01542680
Spiro[cyclopentane-1,5'-[5H]pyrazolo[1,5-c][1,3]benzoxazine], 9'-chloro-1',10'b-dihydro-2'-(4-methoxyphenyl)- [ACD/Index Name]
1-(2-chlorospiro[10aH-benzo[e]2-pyrazolino[1,5-c]1,3-oxazine-6,1'-cyclopentane]-9-yl)-4-methoxybenzene
9'-chloro-2'-(4-methoxyphenyl)-1',10'b-dihydrospiro(cyclopentane-1,5'-pyrazolo[1,5-c][1,3]benzoxazine)
9-CHLORO-2-(4-METHOXYPHENYL)-1,10B-DIHYDROSPIRO[BENZO[E]PYRAZOLO[1,5-C][1,3]OXAZINE-5,1'-CYCLOPENTANE]
9-chloro-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]
AC1MK0LB
AGN-PC-0KPIXO
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12403078 [DBID]
BAS 00890019 [DBID]
ChemDiv1_002694 [DBID]
ChemDivAM_000092 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 510.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.1±3.0 kJ/mol
    Flash Point: 262.5±32.9 °C
    Index of Refraction: 1.673
    Molar Refractivity: 101.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.74
    ACD/LogD (pH 5.5): 4.00
    ACD/BCF (pH 5.5): 617.66
    ACD/KOC (pH 5.5): 3296.84
    ACD/LogD (pH 7.4): 4.07
    ACD/BCF (pH 7.4): 731.23
    ACD/KOC (pH 7.4): 3903.02
    Polar Surface Area: 34 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 50.3±7.0 dyne/cm
    Molar Volume: 270.3±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.46E-009  (Modified Grain method)
    Subcooled liquid VP: 4.08E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.008238
       log Kow used: 6.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28058 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Halides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.90E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.395E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.75  (KowWin est)
  Log Kaw used:  -5.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0612
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9319  (months      )
   Biowin4 (Primary Survey Model) :   3.1289  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0431
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8345
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.44E-005 Pa (4.08E-007 mm Hg)
  Log Koa (Koawin est  ): 12.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0551 
       Octanol/air (Koa) model:  0.428 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.666 
       Mackay model           :  0.815 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.8349 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.710 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.803330 E-17 cm3/molecule-sec
      Half-Life =     0.197 Days (at 7E11 mol/cm3)
      Half-Life =      4.739 Hrs
   Fraction sorbed to airborne particulates (phi): 0.74 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.864E+004
      Log Koc:  4.994 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.495 (BCF = 3.126e+004)
       log Kow used: 6.75 (estimated)

 Volatilization from Water:
    Henry LC:  7.9E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.424E+004  hours   (593.2 days)
    Half-Life from Model Lake : 1.555E+005  hours   (6478 days)

 Removal In Wastewater Treatment:
    Total removal:              93.70  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.92  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0109          1.09         1000       
   Water     1.7             1.44e+003    1000       
   Soil      31.9            2.88e+003    1000       
   Sediment  66.4            1.3e+004     0          
     Persistence Time: 4.53e+003 hr

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